ChemSpider 2D Image | N-Deshydroxyethyl Dasatinib | C20H22ClN7OS

N-Deshydroxyethyl Dasatinib

  • Molecular FormulaC20H22ClN7OS
  • Average mass443.953 Da
  • Monoisotopic mass443.129517 Da
  • ChemSpider ID9844161

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(1-piperazinyl)-4-pyrimidinyl]amino]- [ACD/Index Name]
910297-51-7 [RN]
N-(2-Chlor-6-methylphenyl)-2-{[2-methyl-6-(1-piperazinyl)-4-pyrimidinyl]amino}-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-Chloro-6-methylphenyl)-2-{[2-methyl-6-(1-piperazinyl)-4-pyrimidinyl]amino}-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
N-(2-Chloro-6-méthylphényl)-2-{[2-méthyl-6-(1-pipérazinyl)-4-pyrimidinyl]amino}-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
N-Deshydroxyethyl Dasatinib
1189998-96-6 [RN]
N-(2-Chloro-6-methylphenyl)-2-((2-methyl-6-(piperazin-1-yl)pyrimidin-4-yl)amino)thiazole-5-carboxamide
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
N-(2-CHLORO-6-METHYLPHENYL)-2-[[2-METHYL-6-(PIPERAZIN-1-YL)-PYRIMIDIN-4-YL]AMINO]-5-THIAZOLECARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38T0L9673E [DBID]
UNII:38T0L9673E [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 121.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 5.26
    ACD/KOC (pH 7.4): 52.89
    Polar Surface Area: 123 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 316.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-015  (Modified Grain method)
    Subcooled liquid VP: 4.28E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.82
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2602.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.744E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -23.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3881
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4821
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0102
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.71E-010 Pa (4.28E-012 mm Hg)
  Log Koa (Koawin est  ): 25.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E+003 
       Octanol/air (Koa) model:  2.5E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.0081 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.166 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.758E+004
      Log Koc:  4.890 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.734 (BCF = 5.415)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.09E+021  hours   (2.954E+020 days)
    Half-Life from Model Lake : 7.734E+022  hours   (3.223E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.74e-013       0.839        1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

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